General Information of the Compound
| Compound ID |
CP0412139
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| Compound Name |
US9193736, 100
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| Structure |
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| Formula |
C33H32N6O3
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| Molecular Weight |
560.658
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| Canonical SMILES |
OC(=O)C1CCN(CC1)c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
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| InChI |
InChI=1S/C33H32N6O3/c40-33(41)25-14-17-37(18-15-25)27-10-6-24(7-11-27)31-29(12-9-26-8-5-23-3-1-2-4-28(23)35-26)36-32-30(13-16-34-39(31)32)38-19-21-42-22-20-38/h1-13,16,25H,14-15,17-22H2,(H,40,41)/b12-9+
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| InChIKey |
NEIDPZVYVPDJDS-FMIVXFBMSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound